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NCID-ZINC01653604

 MMsINC code: MMs02292589
Type: Neutral
Formula: C21H28N2O8
SMILES:   O1C2OC(OC2C(NC(=O)C)C1CN(CC(OC)=O)C(OCc1ccccc1)=O)(C)C
InChI:   InChI=1/C21H28N2O8/c1-13(24)22-17-15(29-19-18(17)30-21(2,3)31-19)10-23(11-16(25)27-4)20(26)28-12-14-8-6-5-7-9-14/h5-9,15,17-19H,10-12H2,1-4H3,(H,22,24)/t15-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=84.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.461 g/mol  logS: -3.40665  SlogP: 1.4457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160167  Sterimol/B1: 2.45027  Sterimol/B2: 2.88111  Sterimol/B3: 7.61539
  Sterimol/B4: 8.21509  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 739.294  Positive charged surface: 504.458  Negative charged surface: 234.836  Volume: 403.625
  Hydrophobic surface: 567.837  Hydrophilic surface: 171.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.